Nd4YTh3Sb8
Alexandria ALEXAlex-ID: agm045122292 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
NdThSb2 Y3ThSb4 Nd3ThSb4
2024-12-06 11:22:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045122292).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm045122292
data_agm045122292
_cell_length_a 9.01032
_cell_length_b 9.01032
_cell_length_c 9.01032
_cell_angle_alpha 59.96543
_cell_angle_beta 59.96543
_cell_angle_gamma 59.96543
_cell_volume 516.85001
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd1 Nd 0.50000 0.50000 0.50000 1.00000
Nd2 Nd 0.50000 0.00000 0.00000 1.00000
Nd3 Nd 0.00000 0.50000 0.00000 1.00000
Nd4 Nd 0.00000 0.00000 0.50000 1.00000
Y1 Y 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.50000 0.00000 0.50000 1.00000
Th2 Th 0.50000 0.50000 0.00000 1.00000
Th3 Th 0.00000 0.50000 0.50000 1.00000
Sb1 Sb 0.75291 0.75291 0.24813 1.00000
Sb2 Sb 0.75291 0.24813 0.75291 1.00000
Sb3 Sb 0.74974 0.74974 0.74974 1.00000
Sb4 Sb 0.24813 0.75291 0.75291 1.00000
Sb5 Sb 0.75187 0.24709 0.24709 1.00000
Sb6 Sb 0.25026 0.25026 0.25026 1.00000
Sb7 Sb 0.24709 0.75187 0.24709 1.00000
Sb8 Sb 0.24709 0.24709 0.75187 1.00000
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